Enable build without ScaLapack

CMakeLists.txt

@@ -131,7 +131,7 @@ set (MGMOL_WITH_SCALAPACK True CACHE BOOL "Build with SCALAPACK")
 if (${MGMOL_WITH_SCALAPACK} OR DEFINED SCALAPACK_ROOT)
   find_package(SCALAPACK)
   if(${SCALAPACK_FOUND})
-    add_definitions(-DSCALAPACK)
+    add_definitions(-DMGMOL_USE_SCALAPACK)
     message(STATUS "SCALAPACK_INCLUDE_DIRS: ${SCALAPACK_INCLUDE_DIRS}")
     message(STATUS "SCALAPACK_LIBARIES: ${SCALAPACK_LIBRARIES}")
   else(${SCALAPACK_FOUND})
@@ -220,7 +220,8 @@ FortranCInterface_HEADER(
         DGETRF DGETRS DLACPY
 )
 
-FortranCInterface_HEADER(
+if(${SCALAPACK_FOUND})
+  FortranCInterface_HEADER(
     scalapack_mangle.h
     MACRO_NAMESPACE "FC_SCALAPACK_"
     SYMBOLS
@@ -233,7 +234,8 @@ FortranCInterface_HEADER(
         pdtrtri pstrtri pdpocon pspocon pdsygst pssygst pdsyev pssyev
         pdelset pselset pdelget pselget pdlatra pslatra pdlaset pslaset pdgesvd psgesvd
         pdamax psamax
-)
+  )
+endif(${SCALAPACK_FOUND})
 
 FortranCInterface_HEADER(
     arpack_mangle.h

src/AOMMprojector.cc

@@ -17,11 +17,9 @@
 AOMMprojector::AOMMprojector(LocGridOrbitals<ORBDTYPE>& phi,
     const std::shared_ptr<LocalizationRegions>& lrs)
 {
-    Control& ct     = *(Control::instance());
-    Mesh* mymesh    = Mesh::instance();
-    MGmol_MPI& mmpi = *(MGmol_MPI::instance());
+    Control& ct  = *(Control::instance());
+    Mesh* mymesh = Mesh::instance();
 
-    bool with_spin      = (mmpi.nspin() > 1);
     const short subdivx = mymesh->subdivx();
 
     // radius of kernel functions
@@ -43,10 +41,18 @@ AOMMprojector::AOMMprojector(LocGridOrbitals<ORBDTYPE>& phi,
         kernel_proj_matrices_
             = new ProjectedMatricesSparse(ct.numst, ct.occ_width, lrs);
     else
+    {
+#ifdef MGMOL_USE_SCALAPACK
+        MGmol_MPI& mmpi = *(MGmol_MPI::instance());
+        bool with_spin  = (mmpi.nspin() > 1);
         kernel_proj_matrices_
             = new ProjectedMatrices<dist_matrix::DistMatrix<DISTMATDTYPE>>(
                 ct.numst, with_spin, ct.occ_width);
-
+#else
+        std::cerr << "AOMMprojector requires ScaLapack" << std::endl;
+        abort();
+#endif
+    }
     // kernel functions use their own projected matrices and masks
     kernel_phi_ = new LocGridOrbitals<ORBDTYPE>(
         "AOMM", phi, kernel_proj_matrices_, kernelMasks_, nullptr);

src/CMakeLists.txt

@@ -1,13 +1,16 @@
 
-add_subdirectory(DistMatrix)
 add_subdirectory(linear_algebra)
 add_subdirectory(local_matrices)
 add_subdirectory(numerical_kernels)
 add_subdirectory(pb)
 add_subdirectory(radial)
 add_subdirectory(sparse_linear_algebra)
 add_subdirectory(tools)
+if(${MGMOL_WITH_SCALAPACK})
+  add_subdirectory(DistMatrix)
+endif(${MGMOL_WITH_SCALAPACK})
 
+if(${MGMOL_WITH_SCALAPACK})
 set(link_libs mgmol_distmatrix 
    mgmol_linear_algebra 
    mgmol_local_matrices 
@@ -17,6 +20,17 @@ set(link_libs mgmol_distmatrix
    mgmol_sparse_linear_algebra 
    mgmol_tools
    )
+else(${MGMOL_WITH_SCALAPACK})
+set(link_libs
+   mgmol_linear_algebra
+   mgmol_local_matrices
+   mgmol_numerical_kernels
+   mgmol_pb
+   mgmol_radial
+   mgmol_sparse_linear_algebra
+   mgmol_tools
+   )
+endif(${MGMOL_WITH_SCALAPACK})
 
 set(SOURCES
  mgmol_run.cc
@@ -31,10 +45,6 @@ set(SOURCES
  DielectricControl.cc
  ReplicatedMatrix.cc
  ReplicatedVector.cc
- SquareSubMatrix2DistMatrix.cc
- LocalMatrices2DistMatrix.cc
- DistMatrix2SquareLocalMatrices.cc
- GrassmanCGFactory.cc
  DMStrategyFactory.cc
  manage_memory.cc
  SubCell.cc
@@ -71,9 +81,6 @@ set(SOURCES
  MGmol.cc 
  MGmol_NEB.cc 
  ABPG.cc 
- GrassmanLineMinimization.cc 
- GrassmanCG.cc 
- GrassmanCGSparse.cc 
  LBFGS.cc 
  IonicStepper.cc 
  Energy.cc 
@@ -112,8 +119,6 @@ set(SOURCES
  MultipoleExpansion.cc 
  SpreadsAndCenters.cc 
  Preconditioning.cc 
- OrbitalsTransform.cc 
- NOLMOTransform.cc 
  LocalizationRegions.cc 
  Hartree.cc 
  ShiftedHartree.cc 
@@ -132,7 +137,6 @@ set(SOURCES
  lbfgsrlx.cc 
  OrthoAndersonMix.cc
  AndersonMix.cc 
- MLWFTransform.cc 
  Ion.cc 
  GridMask.cc 
  GridMaskMult.cc 
@@ -142,7 +146,6 @@ set(SOURCES
  md.cc 
  get_vnlpsi.cc 
  quench.cc 
- mlwf.cc 
  readInput.cc 
  Forces.cc 
  computeHij.cc 
@@ -161,9 +164,26 @@ set(SOURCES
  magma_singleton.cc
  ChebyshevApproximation.cc
  ChebyshevApproximationInterface.cc
+ mlwf.cc
 )
 
-add_library(mgmol_src ${SOURCES})
+if(${MGMOL_WITH_SCALAPACK})
+  set(SCALAPACK_SOURCES
+    SquareSubMatrix2DistMatrix.cc
+    LocalMatrices2DistMatrix.cc
+    DistMatrix2SquareLocalMatrices.cc
+    GrassmanCGFactory.cc
+    GrassmanLineMinimization.cc
+    GrassmanCG.cc
+    GrassmanCGSparse.cc
+    MLWFTransform.cc
+    NOLMOTransform.cc
+    OrbitalsTransform.cc
+  )
+  add_library(mgmol_src ${SOURCES} ${SCALAPACK_SOURCES})
+else()
+  add_library(mgmol_src ${SOURCES})
+endif(${MGMOL_WITH_SCALAPACK})
 
 target_include_directories(mgmol_src PRIVATE ${HDF5_INCLUDE_DIRS})
 target_include_directories(mgmol_src PRIVATE ${Boost_INCLUDE_DIRS})

src/ChebyshevApproximation.cc

@@ -8,10 +8,13 @@
 // Please also read this link https://github.com/llnl/mgmol/LICENSE
 
 #include "ChebyshevApproximation.h"
-#include "DistMatrix.h"
 #include "MPIdata.h"
 #include "ReplicatedMatrix.h"
 
+#ifdef MGMOL_USE_SCALAPACK
+#include "DistMatrix.h"
+#endif
+
 #include <iostream>
 
 template <class MatrixType>
@@ -217,5 +220,7 @@ MatrixType ChebyshevApproximation<MatrixType>::computeChebyshevApproximation(
     return mat;
 }
 
+#ifdef MGMOL_USE_SCALAPACK
 template class ChebyshevApproximation<dist_matrix::DistMatrix<DISTMATDTYPE>>;
+#endif
 template class ChebyshevApproximation<ReplicatedMatrix>;

src/DFTsolver.cc

@@ -13,13 +13,16 @@
 #include "DMStrategy.h"
 #include "Electrostatic.h"
 #include "Energy.h"
-#include "GrassmanCGFactory.h"
 #include "Ions.h"
 #include "MGmol.h"
 #include "Potentials.h"
 #include "ProjectedMatricesInterface.h"
 #include "Rho.h"
 
+#ifdef MGMOL_USE_SCALAPACK
+#include "GrassmanCGFactory.h"
+#endif
+
 template <class OrbitalsType>
 DFTsolver<OrbitalsType>::DFTsolver(Hamiltonian<OrbitalsType>* hamiltonian,
     ProjectedMatricesInterface* proj_matrices, Energy<OrbitalsType>* energy,
@@ -48,6 +51,7 @@ DFTsolver<OrbitalsType>::DFTsolver(Hamiltonian<OrbitalsType>* hamiltonian,
             break;
         }
 
+#ifdef MGMOL_USE_SCALAPACK
         case OuterSolverType::NLCG:
         {
             orbitals_stepper_ = GrassmanCGFactory<OrbitalsType>::create(
@@ -56,6 +60,7 @@ DFTsolver<OrbitalsType>::DFTsolver(Hamiltonian<OrbitalsType>* hamiltonian,
 
             break;
         }
+#endif
 
         default:
             std::cerr << "DFTsolver: Undefined iterative electronic structure "

src/DMStrategyFactory.cc

@@ -1,6 +1,7 @@
 #include "DMStrategyFactory.h"
 #include "ReplicatedMatrix.h"
 
+#ifdef MGMOL_USE_SCALAPACK
 template <>
 DMStrategy<LocGridOrbitals<ORBDTYPE>>*
 DMStrategyFactory<LocGridOrbitals<ORBDTYPE>,
@@ -35,6 +36,7 @@ DMStrategyFactory<LocGridOrbitals<ORBDTYPE>,
         return dm_strategy;
     }
 }
+#endif
 
 template <>
 DMStrategy<LocGridOrbitals<ORBDTYPE>>*
@@ -56,6 +58,7 @@ DMStrategyFactory<LocGridOrbitals<ORBDTYPE>,
     return nullptr;
 }
 
+#ifdef MGMOL_USE_SCALAPACK
 template <>
 DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>*
 DMStrategyFactory<ExtendedGridOrbitals<ORBDTYPE>,
@@ -78,6 +81,7 @@ DMStrategyFactory<ExtendedGridOrbitals<ORBDTYPE>,
 
     return dm_strategy;
 }
+#endif
 
 template <>
 DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>*

src/DavidsonSolver.cc

@@ -859,6 +859,8 @@ void DavidsonSolver<OrbitalsType, MatrixType>::printTimers(std::ostream& os)
     target_tm_.print(os);
 }
 
+#ifdef MGMOL_USE_SCALAPACK
 template class DavidsonSolver<ExtendedGridOrbitals<ORBDTYPE>,
     dist_matrix::DistMatrix<DISTMATDTYPE>>;
+#endif
 template class DavidsonSolver<ExtendedGridOrbitals<ORBDTYPE>, ReplicatedMatrix>;

src/DensityMatrix.cc

@@ -9,12 +9,17 @@
 
 #include "DensityMatrix.h"
 
-#include "DistMatrix.h"
 #include "MGmol_MPI.h"
 #include "ReplicatedMatrix.h"
 #include "ReplicatedWorkSpace.h"
 #include "hdf_tools.h"
 
+#ifdef MGMOL_USE_SCALAPACK
+#include "DistMatrix.h"
+#else
+typedef double DISTMATDTYPE;
+#endif
+
 #include <cmath>
 #include <iomanip>
 #include <iostream>
@@ -477,5 +482,7 @@ int DensityMatrix<MatrixType>::read(HDFrestart& h5f_file, std::string& name)
     return ierr;
 }
 
+#ifdef MGMOL_USE_SCALAPACK
 template class DensityMatrix<dist_matrix::DistMatrix<double>>;
+#endif
 template class DensityMatrix<ReplicatedMatrix>;

src/DistMatrix/BlacsContext.cc

@@ -13,11 +13,11 @@
 #include <cmath>
 #include <iostream>
 
-#ifdef SCALAPACK
+#ifdef MGMOL_USE_SCALAPACK
 #include "blacs.h"
 #endif
 
-#ifndef SCALAPACK
+#ifndef MGMOL_USE_SCALAPACK
 
 void Cblacs_pinfo(int* mypnum, int* nprocs)
 {