Merge pull request #4851 from ye-luo/hybridrep-builder

More restructuring of spline reader classes
QMCPACK · Dec 1, 2023 · 09203fe · 09203fe
2 parents 30e06c9 + ac9e6c3
commit 09203fe
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Showing 20 changed files with 1,233 additions and 1,103 deletions.
diff --git a/src/QMCWaveFunctions/BsplineFactory/BsplineReader.cpp b/src/QMCWaveFunctions/BsplineFactory/BsplineReader.cpp
@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
 //                    Paul R. C. Kent, kentpr@ornl.gov, Oak Ridge National Laboratory
@@ -161,9 +161,9 @@ std::unique_ptr<SPOSet> BsplineReader::create_spline_set(int spin, xmlNodePtr cu
    * At gamma or arbitrary kpoints with complex wavefunctions, spo2band[i]==i
    */
 void BsplineReader::initialize_spo2band(int spin,
-                                            const std::vector<BandInfo>& bigspace,
-                                            SPOSetInfo& sposet,
-                                            std::vector<int>& spo2band)
+                                        const std::vector<BandInfo>& bigspace,
+                                        SPOSetInfo& sposet,
+                                        std::vector<int>& spo2band)
 {
   spo2band.reserve(bigspace.size());
   int ns = 0;

diff --git a/src/QMCWaveFunctions/BsplineFactory/BsplineReader.h b/src/QMCWaveFunctions/BsplineFactory/BsplineReader.h
@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2016 Jeongnim Kim and QMCPACK developers.
+// Copyright (c) 2023 QMCPACK developers.
 //
 // File developed by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
 //                    Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory
@@ -20,9 +20,10 @@
 #ifndef QMCPLUSPLUS_BSPLINE_READER_H
 #define QMCPLUSPLUS_BSPLINE_READER_H
 
-#include "mpi/collectives.h"
-#include "mpi/point2point.h"
+#include <vector>
 #include <einspline/bspline_base.h>
+#include <BandInfo.h>
+#include "EinsplineSetBuilder.h"
 
 namespace qmcplusplus
 {

diff --git a/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilderCommon.cpp b/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilderCommon.cpp
@@ -22,14 +22,14 @@
  * -
 */
 #include "EinsplineSetBuilder.h"
+#include <array>
+#include <string_view>
 #include "OhmmsData/AttributeSet.h"
 #include "Message/CommOperators.h"
 #include <Message/UniformCommunicateError.h>
 #include "QMCWaveFunctions/BsplineFactory/BsplineReader.h"
 #include "Particle/DistanceTable.h"
-
-#include <array>
-#include <string_view>
+#include "mpi/collectives.h"
 
 namespace qmcplusplus
 {

diff --git a/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder_createSPOs.cpp b/src/QMCWaveFunctions/BsplineFactory/EinsplineSetBuilder_createSPOs.cpp
@@ -26,8 +26,6 @@
 #include "Utilities/Timer.h"
 #include "ParticleBase/RandomSeqGenerator.h"
 #include "Particle/DistanceTable.h"
-#include <fftw3.h>
-#include "Utilities/ProgressReportEngine.h"
 #include "einspline_helper.hpp"
 #include "BsplineReader.h"
 #include "BsplineSet.h"
@@ -257,23 +255,13 @@ std::unique_ptr<SPOSet> EinsplineSetBuilder::createSPOSetFromXML(xmlNodePtr cur)
   {
     //if(TargetPtcl.Lattice.SuperCellEnum != SUPERCELL_BULK && truncate=="yes")
     if (MixedSplineReader == 0)
-    {
-      if (use_single)
-        MixedSplineReader = createBsplineRealSingle(this, hybrid_rep == "yes", useGPU);
-      else
-        MixedSplineReader = createBsplineRealDouble(this, hybrid_rep == "yes", useGPU);
-    }
+      MixedSplineReader = createBsplineReal(this, use_single, hybrid_rep == "yes", useGPU);
   }
   else
 #endif
   {
     if (MixedSplineReader == 0)
-    {
-      if (use_single)
-        MixedSplineReader = createBsplineComplexSingle(this, hybrid_rep == "yes", useGPU);
-      else
-        MixedSplineReader = createBsplineComplexDouble(this, hybrid_rep == "yes", useGPU);
-    }
+      MixedSplineReader = createBsplineComplex(this, use_single, hybrid_rep == "yes", useGPU);
   }
 
   MixedSplineReader->setCommon(XMLRoot);

diff --git a/src/QMCWaveFunctions/BsplineFactory/EinsplineSpinorSetBuilder.cpp b/src/QMCWaveFunctions/BsplineFactory/EinsplineSpinorSetBuilder.cpp
@@ -177,23 +177,13 @@ std::unique_ptr<SPOSet> EinsplineSpinorSetBuilder::createSPOSetFromXML(xmlNodePt
   if (use_real_splines_)
   {
     if (MixedSplineReader == 0)
-    {
-      if (use_single)
-        MixedSplineReader = createBsplineRealSingle(this, hybrid_rep == "yes", useGPU);
-      else
-        MixedSplineReader = createBsplineRealDouble(this, hybrid_rep == "yes", useGPU);
-    }
+      MixedSplineReader = createBsplineReal(this, use_single, hybrid_rep == "yes", useGPU);
   }
   else
 #endif
   {
     if (MixedSplineReader == 0)
-    {
-      if (use_single)
-        MixedSplineReader = createBsplineComplexSingle(this, hybrid_rep == "yes", useGPU);
-      else
-        MixedSplineReader = createBsplineComplexDouble(this, hybrid_rep == "yes", useGPU);
-    }
+      MixedSplineReader = createBsplineComplex(this, use_single, hybrid_rep == "yes", useGPU);
   }
 
   MixedSplineReader->setCommon(XMLRoot);

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h
@@ -20,6 +20,7 @@
 
 #include "QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h"
 #include "CPU/SIMD/inner_product.hpp"
+#include "BsplineSet.h"
 
 namespace qmcplusplus
 {
@@ -35,6 +36,7 @@ class HybridRepCplx : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
   using SplineBase       = SPLINEBASE;
   using HYBRIDBASE       = HybridRepCenterOrbitals<typename SPLINEBASE::DataType>;
   using ST               = typename SPLINEBASE::DataType;
+  using DataType         = typename SPLINEBASE::DataType;
   using PointType        = typename SPLINEBASE::PointType;
   using SingleSplineType = typename SPLINEBASE::SingleSplineType;
   using RealType         = typename SPLINEBASE::RealType;

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h
@@ -20,6 +20,7 @@
 
 #include "QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h"
 #include "CPU/SIMD/inner_product.hpp"
+#include "BsplineSet.h"
 
 namespace qmcplusplus
 {
@@ -35,6 +36,7 @@ class HybridRepReal : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
   using SplineBase       = SPLINEBASE;
   using HYBRIDBASE       = HybridRepCenterOrbitals<typename SPLINEBASE::DataType>;
   using ST               = typename SPLINEBASE::DataType;
+  using DataType         = typename SPLINEBASE::DataType;
   using PointType        = typename SPLINEBASE::PointType;
   using SingleSplineType = typename SPLINEBASE::SingleSplineType;
   using RealType         = typename SPLINEBASE::RealType;