Merge pull request QMCPACK#3224 from ye-luo/faster-build

Split template class header file to help parallel build

Author: prckent

src/Numerics/OneDimGridFunctor.h

@@ -16,6 +16,7 @@
 #ifndef QMCPLUSPLUS_GRID_FUNCTOR_H
 #define QMCPLUSPLUS_GRID_FUNCTOR_H
 
+#include <memory>
 #include "Numerics/OneDimGridBase.h"
 #include "Optimize/VarList.h"
 

src/Numerics/codegen/SoaCartesianTensor.h.in

@@ -17,6 +17,7 @@
 #ifndef QMCPLUSPLUS_SOA_CARTESIAN_TENSOR_H
 #define QMCPLUSPLUS_SOA_CARTESIAN_TENSOR_H
 
+#include <stdexcept>
 #include "OhmmsSoA/VectorSoaContainer.h"
 
 namespace qmcplusplus
@@ -120,10 +121,8 @@ template<class T>
 SoaCartesianTensor<T>::SoaCartesianTensor(const int l_max, bool addsign) : Lmax(l_max)
 {
   if(Lmax < 0 || Lmax > 6)
-  {
-    std::cerr <<"CartesianTensor can't handle Lmax > 6 or Lmax < 0.\n";
-    APP_ABORT("");
-  }
+    throw std::runtime_error("CartesianTensor can't handle Lmax > 6 or Lmax < 0.\n");
+
   int ntot = 0;
   for(int i=0; i<=Lmax; i++)
     ntot+=(i+1)*(i+2)/2;
@@ -428,12 +427,10 @@ void SoaCartesianTensor<T>::getABC(int n, int& a, int& b, int& c)
     break;
 
   default:
-    std::cerr <<"CartesianTensor::getABC() - Incorrect index." << std::endl;
-    APP_ABORT("");
+    throw std::runtime_error("CartesianTensor::getABC() - Incorrect index.\n");
     break;
   }
 }
 
-
 } //namespace qmcplusplus
 #endif

src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.cpp

@@ -0,0 +1,21 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2021 QMCPACK developers.
+//
+// File developed by: Ye Luo, [email protected], Argonne National Laboratory
+//
+// File created by: Ye Luo, [email protected], Argonne National Laboratory
+//////////////////////////////////////////////////////////////////////////////////////
+
+
+#include "HybridRepCenterOrbitals.h"
+
+namespace qmcplusplus
+{
+template class AtomicOrbitals<float>;
+template class AtomicOrbitals<double>;
+template class HybridRepCenterOrbitals<float>;
+template class HybridRepCenterOrbitals<double>;
+} // namespace qmcplusplus

src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h

@@ -18,9 +18,11 @@
 #define QMCPLUSPLUS_HYBRIDREP_CENTER_ORBITALS_H
 
 #include "Particle/DistanceTableData.h"
+#include "Particle/VirtualParticleSet.h"
 #include "QMCWaveFunctions/LCAO/SoaSphericalTensor.h"
 #include "spline2/MultiBspline1D.hpp"
 #include "Numerics/SmoothFunctions.hpp"
+#include "hdf/hdf_archive.h"
 
 namespace qmcplusplus
 {
@@ -138,7 +140,7 @@ class AtomicOrbitals
   bool read_splines(hdf_archive& h5f)
   {
     einspline_engine<AtomicSplineType> bigtable(SplineInst->getSplinePtr());
-    int lmax_in, spline_npoints_in;
+    int lmax_in = 0, spline_npoints_in = 0;
     ST spline_radius_in;
     if (!h5f.readEntry(lmax_in, "l_max") || lmax_in != lmax)
       return false;
@@ -709,5 +711,9 @@ class HybridRepCenterOrbitals
   friend class HybridRepSetReader;
 };
 
+extern template class AtomicOrbitals<float>;
+extern template class AtomicOrbitals<double>;
+extern template class HybridRepCenterOrbitals<float>;
+extern template class HybridRepCenterOrbitals<double>;
 } // namespace qmcplusplus
 #endif

src/QMCWaveFunctions/CMakeLists.txt

@@ -86,7 +86,14 @@ IF(OHMMS_DIM MATCHES 3)
     Jastrow/CountingJastrowBuilder.cpp
     )
 
-  SET(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOrbitalSet.cpp LCAO/LCAOrbitalBuilder.cpp)
+  SET(FERMION_SRCS ${FERMION_SRCS}
+      LCAO/LCAOrbitalSet.cpp
+      LCAO/LCAOrbitalBuilder.cpp
+      LCAO/SoaSphericalTensor.cpp
+      LCAO/MultiQuinticSpline1D.cpp
+      LCAO/AOBasisBuilder.cpp
+      LCAO/SoaLocalizedBasisSet.cpp
+      )
   IF(QMC_COMPLEX)
     SET(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOSpinorBuilder.cpp)
   ELSE(QMC_COMPLEX)
@@ -136,6 +143,7 @@ IF(OHMMS_DIM MATCHES 3)
       EinsplineSetBuilder_createSPOs.cpp
       BsplineFactory/createComplexDouble.cpp
       BsplineFactory/createComplexSingle.cpp
+      BsplineFactory/HybridRepCenterOrbitals.cpp
       BandInfo.cpp
       BsplineFactory/BsplineReaderBase.cpp
       )