Merge pull request QMCPACK#4850 from ye-luo/hybridrep-builder

Rename BsplineReaderBase to BsplineReader

src/QMCWaveFunctions/BsplineFactory/BsplineReaderBase.cpp → src/QMCWaveFunctions/BsplineFactory/BsplineReader.cpp

@@ -13,12 +13,12 @@
 //////////////////////////////////////////////////////////////////////////////////////
 
 
-/** @file BsplineReaderBase.cpp
+/** @file BsplineReader.cpp
  *
  * Implement super function
  */
 #include "EinsplineSetBuilder.h"
-#include "BsplineReaderBase.h"
+#include "BsplineReader.h"
 #include "OhmmsData/AttributeSet.h"
 #include "Message/CommOperators.h"
 
@@ -27,13 +27,13 @@
 
 namespace qmcplusplus
 {
-BsplineReaderBase::BsplineReaderBase(EinsplineSetBuilder* e)
+BsplineReader::BsplineReader(EinsplineSetBuilder* e)
     : mybuilder(e), checkNorm(true), saveSplineCoefs(false), rotate(true)
 {
   myComm = mybuilder->getCommunicator();
 }
 
-BsplineReaderBase::~BsplineReaderBase() = default;
+BsplineReader::~BsplineReader() = default;
 
 inline std::string make_bandinfo_filename(const std::string& root,
                                           int spin,
@@ -65,7 +65,7 @@ inline std::string make_bandgroup_name(const std::string& root,
   return oo.str();
 }
 
-void BsplineReaderBase::setCommon(xmlNodePtr cur)
+void BsplineReader::setCommon(xmlNodePtr cur)
 {
   // check orbital normalization by default
   std::string checkOrbNorm("yes");
@@ -84,7 +84,7 @@ void BsplineReaderBase::setCommon(xmlNodePtr cur)
   saveSplineCoefs = saveCoefs == "yes";
 }
 
-std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePtr cur)
+std::unique_ptr<SPOSet> BsplineReader::create_spline_set(int spin, xmlNodePtr cur)
 {
   int ns(0);
   std::string spo_object_name;
@@ -120,7 +120,7 @@ std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePt
   return create_spline_set(spo_object_name, spin, vals);
 }
 
-std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePtr cur, SPOSetInputInfo& input_info)
+std::unique_ptr<SPOSet> BsplineReader::create_spline_set(int spin, xmlNodePtr cur, SPOSetInputInfo& input_info)
 {
   std::string spo_object_name;
   OhmmsAttributeSet a;
@@ -160,7 +160,7 @@ std::unique_ptr<SPOSet> BsplineReaderBase::create_spline_set(int spin, xmlNodePt
    *
    * At gamma or arbitrary kpoints with complex wavefunctions, spo2band[i]==i
    */
-void BsplineReaderBase::initialize_spo2band(int spin,
+void BsplineReader::initialize_spo2band(int spin,
                                             const std::vector<BandInfo>& bigspace,
                                             SPOSetInfo& sposet,
                                             std::vector<int>& spo2band)

src/QMCWaveFunctions/BsplineFactory/BsplineReaderBase.h → src/QMCWaveFunctions/BsplineFactory/BsplineReader.h

@@ -13,12 +13,12 @@
 //////////////////////////////////////////////////////////////////////////////////////
 
 
-/** @file BsplineReaderBase.h
+/** @file BsplineReader.h
  *
  * base class to read data and manage spline tables
  */
-#ifndef QMCPLUSPLUS_BSPLINE_READER_BASE_H
-#define QMCPLUSPLUS_BSPLINE_READER_BASE_H
+#ifndef QMCPLUSPLUS_BSPLINE_READER_H
+#define QMCPLUSPLUS_BSPLINE_READER_H
 
 #include "mpi/collectives.h"
 #include "mpi/point2point.h"
@@ -29,13 +29,13 @@ namespace qmcplusplus
 struct SPOSetInputInfo;
 
 /**
- * Each SplineC2X needs a reader derived from BsplineReaderBase.
+ * Each SplineC2X needs a reader derived from BsplineReader.
  * This base class handles common chores
  * - check_twists : read gvectors, set twists for folded bands if needed, and set the phase for the special K
  * - set_grid : create the basic grid and boundary conditions for einspline
  * Note that template is abused but it works.
  */
-struct BsplineReaderBase
+struct BsplineReader
 {
   ///pointer to the EinsplineSetBuilder
   EinsplineSetBuilder* mybuilder;
@@ -51,9 +51,9 @@ struct BsplineReaderBase
   ///map from spo index to band index
   std::vector<std::vector<int>> spo2band;
 
-  BsplineReaderBase(EinsplineSetBuilder* e);
+  BsplineReader(EinsplineSetBuilder* e);
 
-  virtual ~BsplineReaderBase();
+  virtual ~BsplineReader();
 
   std::string getSplineDumpFileName(const BandInfoGroup& bandgroup) const
   {

src/QMCWaveFunctions/BsplineFactory/BsplineSet.h

@@ -243,7 +243,7 @@ class BsplineSet : public SPOSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 } // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder.h

@@ -34,8 +34,8 @@ class Communicate;
 
 namespace qmcplusplus
 {
-///forward declaration of BsplineReaderBase
-struct BsplineReaderBase;
+///forward declaration of BsplineReader
+struct BsplineReader;
 
 // Helper needed for TwistMap
 struct Int3less
@@ -128,8 +128,8 @@ class EinsplineSetBuilder : public SPOSetBuilder
    */
   std::vector<std::unique_ptr<std::vector<BandInfo>>> FullBands;
 
-  /// reader to use BsplineReaderBase
-  std::unique_ptr<BsplineReaderBase> MixedSplineReader;
+  /// reader to use BsplineReader
+  std::unique_ptr<BsplineReader> MixedSplineReader;
 
   ///This is true if we have the orbital derivatives w.r.t. the ion positions
   bool HaveOrbDerivs;

src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilderCommon.cpp

@@ -25,7 +25,7 @@
 #include "OhmmsData/AttributeSet.h"
 #include "Message/CommOperators.h"
 #include <Message/UniformCommunicateError.h>
-#include "QMCWaveFunctions/BsplineFactory/BsplineReaderBase.h"
+#include "QMCWaveFunctions/BsplineFactory/BsplineReader.h"
 #include "Particle/DistanceTable.h"
 
 #include <array>

src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder_createSPOs.cpp

@@ -29,7 +29,7 @@
 #include <fftw3.h>
 #include "Utilities/ProgressReportEngine.h"
 #include "einspline_helper.hpp"
-#include "BsplineReaderBase.h"
+#include "BsplineReader.h"
 #include "BsplineSet.h"
 #include "createBsplineReader.h"
 

src/QMCWaveFunctions/BsplineFactory/EinsplineSpinorSetBuilder.cpp

@@ -23,7 +23,7 @@
 #include "Message/CommOperators.h"
 #include "Utilities/Timer.h"
 #include "einspline_helper.hpp"
-#include "BsplineReaderBase.h"
+#include "BsplineReader.h"
 #include "createBsplineReader.h"
 
 namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h

@@ -232,7 +232,7 @@ class HybridRepCplx : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
   friend class HybridRepSetReader;
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 } // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h

@@ -239,7 +239,7 @@ class HybridRepReal : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
   friend class HybridRepSetReader;
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 } // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/HybridRepSetReader.h

@@ -136,14 +136,14 @@ struct Gvectors
 /** General HybridRepSetReader to handle any unitcell
  */
 template<typename SA>
-class HybridRepSetReader : public BsplineReaderBase
+class HybridRepSetReader : public BsplineReader
 {
   using SplineReader = SplineSetReader<typename SA::SplineBase>;
   using DataType     = typename SplineReader::DataType;
   SplineReader spline_reader_;
 
 public:
-  HybridRepSetReader(EinsplineSetBuilder* e) : BsplineReaderBase(e), spline_reader_(e) {}
+  HybridRepSetReader(EinsplineSetBuilder* e) : BsplineReader(e), spline_reader_(e) {}
 
   std::unique_ptr<SPOSet> create_spline_set(const std::string& my_name,
                                             int spin,
@@ -153,7 +153,7 @@ class HybridRepSetReader : public BsplineReaderBase
     app_log() << "  ClassName = " << bspline->getClassName() << std::endl;
     // set info for Hybrid
     initialize_hybridrep_atomic_centers(*bspline);
-    bool foundspline = spline_reader_.fill_spline_set(*bspline, spin, bandgroup);
+    bool foundspline = spline_reader_.createSplineDataSpaceLookforDumpFile(bandgroup, *bspline);
     typename SA::HYBRIDBASE& hybrid_center_orbs = *bspline;
     hybrid_center_orbs.resizeStorage(bspline->myV.size());
     if (foundspline)
@@ -619,6 +619,11 @@ class HybridRepSetReader : public BsplineReaderBase
     }
   }
 
+  /** transforming planewave orbitals to 3D B-spline orbitals and 1D B-spline radial orbitals in real space.
+   * @param spin orbital dataset spin index
+   * @param bandgroup band info
+   * @param bspline the spline object being worked on
+   */
   void initialize_hybrid_pio_gather(const int spin, const BandInfoGroup& bandgroup, SA& bspline) const
   {
     auto& mybuilder = spline_reader_.mybuilder;

src/QMCWaveFunctions/BsplineFactory/SplineC2C.h

@@ -219,7 +219,7 @@ class SplineC2C : public BsplineSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 extern template class SplineC2C<float>;

src/QMCWaveFunctions/BsplineFactory/SplineC2COMPTarget.h

@@ -306,7 +306,7 @@ class SplineC2COMPTarget : public BsplineSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 extern template class SplineC2COMPTarget<float>;

src/QMCWaveFunctions/BsplineFactory/SplineC2R.h

@@ -207,7 +207,7 @@ class SplineC2R : public BsplineSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 extern template class SplineC2R<float>;

src/QMCWaveFunctions/BsplineFactory/SplineC2ROMPTarget.h

@@ -312,7 +312,7 @@ class SplineC2ROMPTarget : public BsplineSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 extern template class SplineC2ROMPTarget<float>;

src/QMCWaveFunctions/BsplineFactory/SplineR2R.h

@@ -213,7 +213,7 @@ class SplineR2R : public BsplineSet
 
   template<class BSPLINESPO>
   friend class SplineSetReader;
-  friend struct BsplineReaderBase;
+  friend struct BsplineReader;
 };
 
 extern template class SplineR2R<float>;

src/QMCWaveFunctions/BsplineFactory/SplineSetReader.h

@@ -123,21 +123,21 @@ class OneSplineOrbData
 /** General SplineSetReader to handle any unitcell
  */
 template<typename SA>
-class SplineSetReader : public BsplineReaderBase
+class SplineSetReader : public BsplineReader
 {
 public:
   using DataType   = typename SA::DataType;
   using SplineType = typename SA::SplineType;
 
-  SplineSetReader(EinsplineSetBuilder* e) : BsplineReaderBase(e) {}
+  SplineSetReader(EinsplineSetBuilder* e) : BsplineReader(e) {}
 
   std::unique_ptr<SPOSet> create_spline_set(const std::string& my_name,
                                             int spin,
                                             const BandInfoGroup& bandgroup) override
   {
     auto bspline = std::make_unique<SA>(my_name);
     app_log() << "  ClassName = " << bspline->getClassName() << std::endl;
-    bool foundspline = fill_spline_set(*bspline, spin, bandgroup);
+    bool foundspline = createSplineDataSpaceLookforDumpFile(bandgroup, *bspline);
     if (foundspline)
     {
       Timer now;
@@ -184,11 +184,13 @@ class SplineSetReader : public BsplineReaderBase
     return bspline;
   }
 
-  bool fill_spline_set(SA& bspline, int spin, const BandInfoGroup& bandgroup) const
+  /** create data space in the spline object and try open spline dump files.
+   * @param bandgroup band info
+   * @param bspline the spline object being worked on
+   * @return true if dumpfile pass class name and data type size check
+   */
+  bool createSplineDataSpaceLookforDumpFile(const BandInfoGroup& bandgroup, SA& bspline) const
   {
-    ReportEngine PRE("SplineSetReader", "create_spline_set(spin,SPE*)");
-    //Timer c_prep, c_unpack,c_fft, c_phase, c_spline, c_newphase, c_h5, c_init;
-    //double t_prep=0.0, t_unpack=0.0, t_fft=0.0, t_phase=0.0, t_spline=0.0, t_newphase=0.0, t_h5=0.0, t_init=0.0;
     if (bspline.isComplex())
       app_log() << "  Using complex einspline table" << std::endl;
     else
@@ -230,6 +232,11 @@ class SplineSetReader : public BsplineReaderBase
     return foundspline;
   }
 
+  /** read planewave coefficients from h5 file
+   * @param s data set full path in h5
+   * @param h5f hdf5 file handle
+   * @param cG vector to store coefficients
+   */
   void readOneOrbitalCoefs(const std::string& s, hdf_archive& h5f, Vector<std::complex<double>>& cG) const
   {
     if (!h5f.readEntry(cG, s))
@@ -251,7 +258,10 @@ class SplineSetReader : public BsplineReaderBase
     }
   }
 
-  /** initialize the splines
+  /** transforming planewave orbitals to 3D B-spline orbitals in real space.
+   * @param spin orbital dataset spin index
+   * @param bandgroup band info
+   * @param bspline the spline object being worked on
    */
   void initialize_spline_pio_gather(const int spin, const BandInfoGroup& bandgroup, SA& bspline) const
   {
@@ -281,8 +291,9 @@ class SplineSetReader : public BsplineReaderBase
         oneband.fft_spline(cG, mybuilder->Gvecs[0], mybuilder->primcell_kpoints[ti], rotate);
         bspline.set_spline(&oneband.get_spline_r(), &oneband.get_spline_i(), cur_band.TwistIndex, iorb, 0);
       }
-      band_group_comm.getGroupLeaderComm()->barrier();
+
       {
+        band_group_comm.getGroupLeaderComm()->barrier();
         Timer now;
         bspline.gather_tables(band_group_comm.getGroupLeaderComm());
         app_log() << "  Time to gather the table = " << now.elapsed() << std::endl;

src/QMCWaveFunctions/BsplineFactory/createBsplineReader.h

@@ -19,34 +19,34 @@
 namespace qmcplusplus
 {
 ///forward declaration
-struct BsplineReaderBase;
+struct BsplineReader;
 class EinsplineSetBuilder;
 
 /** create a reader which handles complex (double size real) splines, C2R or C2C case
  *  spline storage and computation precision is double
  */
-std::unique_ptr<BsplineReaderBase> createBsplineComplexDouble(EinsplineSetBuilder* e,
+std::unique_ptr<BsplineReader> createBsplineComplexDouble(EinsplineSetBuilder* e,
                                                               bool hybrid_rep,
                                                               const std::string& useGPU);
 
 /** create a reader which handles complex (double size real) splines, C2R or C2C case
  *  spline storage and computation precision is float
  */
-std::unique_ptr<BsplineReaderBase> createBsplineComplexSingle(EinsplineSetBuilder* e,
+std::unique_ptr<BsplineReader> createBsplineComplexSingle(EinsplineSetBuilder* e,
                                                               bool hybrid_rep,
                                                               const std::string& useGPU);
 
 /** create a reader which handles real splines, R2R case
  *  spline storage and computation precision is double
  */
-std::unique_ptr<BsplineReaderBase> createBsplineRealDouble(EinsplineSetBuilder* e,
+std::unique_ptr<BsplineReader> createBsplineRealDouble(EinsplineSetBuilder* e,
                                                            bool hybrid_rep,
                                                            const std::string& useGPU);
 
 /** create a reader which handles real splines, R2R case
  *  spline storage and computation precision is float
  */
-std::unique_ptr<BsplineReaderBase> createBsplineRealSingle(EinsplineSetBuilder* e,
+std::unique_ptr<BsplineReader> createBsplineRealSingle(EinsplineSetBuilder* e,
                                                            bool hybrid_rep,
                                                            const std::string& useGPU);